(1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C31H41FN4O9 — CID 89015989

About (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 89015989) has the molecular formula C31H41FN4O9 and a molecular weight of 632.69 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 89015989
• Molecular Formula: C31H41FN4O9
• Molecular Weight: 632.69 g/mol
• Exact Mass: 632.29
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1COCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OCON3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C31H41FN4O9/c1-30(2,3)45-29(41)33-24-17-42-11-6-4-5-9-20-13-31(20,28(39)40)34-26(37)25-12-21(15-36(25)27(24)38)43-18-44-35-14-19-8-7-10-23(32)22(19)16-35/h5,7-10,20-21,24-25H,4,6,11-18H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/b9-5-/t20-,21-,24+,25+,31-/m1/s1
• InChIKey: WKDKABYDNBUMAH-ZGIGMQBKSA-N
• XLogP: 2.24
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.69
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 89015989) is (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1COCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OCON3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is WKDKABYDNBUMAH-ZGIGMQBKSA-N. The full InChI is InChI=1S/C31H41FN4O9/c1-30(2,3)45-29(41)33-24-17-42-11-6-4-5-9-20-13-31(20,28(39)40)34-26(37)25-12-21(15-36(25)27(24)38)43-18-44-35-14-19-8-7-10-23(32)22(19)16-35/h5,7-10,20-21,24-25H,4,6,11-18H2,1-3H3,(H,33,41)(H,34,37)(H,39,40)/b9-5-/t20-,21-,24+,25+,31-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 632.69 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[(4-fluoro-1,3-dihydroisoindol-2-yl)oxymethoxy]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 89015989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).